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CHEMBLOCK-ZINC04580811

MMsINC code: MMs00559309

Type: Neutral
Formula: C23H29NO5
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C23H29NO5/c1-6-29-19-12-9-16(13-20(19)28-5)18(14-21(25)26)24-22(27)15-7-10-17(11-8-15)23(2,3)4/h7-13,18H,6,14H2,1-5H3,(H,24,27)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -5.62422  SlogP: 4.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653764  Sterimol/B1: 2.43676  Sterimol/B2: 4.32529  Sterimol/B3: 4.4838
  Sterimol/B4: 9.89461  Sterimol/L: 18.5492 
 
 Surface and Volume Properties
  Accessible surface: 703.675  Positive charged surface: 479.777  Negative charged surface: 223.898  Volume: 396
  Hydrophobic surface: 507.249  Hydrophilic surface: 196.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00559310
CHEMBLOCK-ZINC04580811